Desoxoglabrolide

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	2059c733-5f7b-4e37-81ea-ffc72447f416
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one
SMILES (Canonical)	CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C
SMILES (Isomeric)	CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C
InChI	InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3
InChI Key	HHQJBWYXBWOFJY-UHFFFAOYSA-N
Popularity	4 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₄₆O₃
Molecular Weight	454.70 g/mol
Exact Mass	454.34469533 g/mol
Topological Polar Surface Area (TPSA)	46.50 Å²
XlogP	6.90

Synonyms

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10379-62-1

11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one

3beta,22beta-Dihydroxyolean-12-en-30-oic acid gamma-lactone

Regelide; Abruslactone A

CHEBI:172021

BCP26010

3b-Hydroxy-12-oleanen-30,22b-olide

LS-15288

(1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.0^{2,19.0^{5,18.0^{6,15.0^{9,14]tetracos-17-en-22-one

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	92.11%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.02%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.67%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.66%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.51%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.70%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.25%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.08%	95.89%
CHEMBL2581	P07339	Cathepsin D	82.37%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	81.67%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.64%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.84%	99.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.60%	96.21%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Tripterygium wilfordii